Rigid‐layer Raman‐active modes in N‐layer transition metal dichalcogenides: interlayer force constants and hyperspectral Raman imaging
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Raman Spectroscopy"
DOI: 10.1002/jrs.5236
Abstract: We report a comparative study of rigid-layer Raman-active modes in N-layer transition metal dichalcogenides. Trigonal prismatic (2Hc, such as MoSe2, MoTe2, WS2, and WSe2) and distorted octahedral (1T', such as ReS2 and ReSe2) phases are… read more here.
Keywords: raman; transition metal; layer; raman active ... See more keywords
Electron densities over Si and O atoms of tetrahedra and their impact on Raman stretching frequencies and Si-NBO force constants
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Geology"
DOI: 10.1016/j.chemgeo.2016.11.022
Abstract: Abstract Systematics of Si O Raman stretching frequencies in the range 800–1200 cm − 1 , and Si 2p and O 1s XPS binding energies (BE) are examined for a large number of alkali and alkaline earth… read more here.
Keywords: chemical shifts; stretching frequencies; xps chemical; force constants ... See more keywords
Effect of the accuracy of interatomic force constants on the prediction of lattice thermal conductivity
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2017.06.047
Abstract: Abstract Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the increasing research interests in two-dimensional materials,… read more here.
Keywords: lattice thermal; accuracy; thermal conductivity; conductivity ... See more keywords
Phonon properties and thermal conductivity from first principles, lattice dynamics, and the Boltzmann transport equation
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Applied Physics"
DOI: 10.1063/1.5064602
Abstract: A computational framework for predicting phonon frequencies, group velocities, scattering rates, and the resulting lattice thermal conductivity is described. The underlying theory and implementation suggestions are also provided. By using input from first principles calculations… read more here.
Keywords: theory; framework; thermal conductivity; phonon ... See more keywords